CID 175758474

C56H58ClF4N7O6S — CID 175758474

IUPAC—

SMILESC[C@@H]1CN(C(=O)[C@@H]2N[C@]3(CCCC(C)(C)C3)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@H]4C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4)cc2O1

InChIInChI=1S/C56H58ClF4N7O6S/c1-32-27-68(51(71)49-47(37-9-5-10-40(57)48(37)58)55(54(65-49)18-6-17-52(2,3)30-54)31-63-41-24-45(56(59,60)61)62-26-39(41)55)42-14-13-36(23-44(42)74-32)75(72,73)67-21-19-53(20-22-67)25-35(53)12-11-33-7-4-8-34-28-66(29-38(33)34)43-15-16-46(69)64-50(43)70/h4-5,7-10,13-14,23-24,26,32,35,43,47,49,63,65H,6,15-22,25,27-31H2,1-3H3,(H,64,69,70)/t32-,35-,43+,47+,49-,54+,55-/m1/s1

InChIKeyBDZSDZUTVPEXFI-PTVFJNADSA-N

MW1068.63 g/mol

LogP8.43

Rot. Bonds5

About CID 175758474

CID 175758474 (PubChem CID 175758474) has the molecular formula C56H58ClF4N7O6S and a molecular weight of 1068.63 g/mol.

Molecular Properties

Compound Name	CID 175758474
PubChem CID	175758474
Molecular Formula	C56H58ClF4N7O6S
Molecular Weight	1068.63 g/mol
Exact Mass	1067.38
IUPAC Name	—
SMILES	C[C@@H]1CN(C(=O)[C@@H]2N[C@]3(CCCC(C)(C)C3)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@H]4C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4)cc2O1
InChI	InChI=1S/C56H58ClF4N7O6S/c1-32-27-68(51(71)49-47(37-9-5-10-40(57)48(37)58)55(54(65-49)18-6-17-52(2,3)30-54)31-63-41-24-45(56(59,60)61)62-26-39(41)55)42-14-13-36(23-44(42)74-32)75(72,73)67-21-19-53(20-22-67)25-35(53)12-11-33-7-4-8-34-28-66(29-38(33)34)43-15-16-46(69)64-50(43)70/h4-5,7-10,13-14,23-24,26,32,35,43,47,49,63,65H,6,15-22,25,27-31H2,1-3H3,(H,64,69,70)/t32-,35-,43+,47+,49-,54+,55-/m1/s1
InChIKey	BDZSDZUTVPEXFI-PTVFJNADSA-N
XLogP	8.43
TPSA	153.28 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.63
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 175758474?

The IUPAC name of CID 175758474 (CID 175758474) is not available.

What is the SMILES notation for CID 175758474?

The canonical SMILES for CID 175758474 is C[C@@H]1CN(C(=O)[C@@H]2N[C@]3(CCCC(C)(C)C3)[C@@]3(CNc4cc(C(F)(F)F)ncc43)[C@H]2c2cccc(Cl)c2F)c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@H]4C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4)cc2O1.

What is the InChIKey of CID 175758474?

The InChIKey is BDZSDZUTVPEXFI-PTVFJNADSA-N. The full InChI is InChI=1S/C56H58ClF4N7O6S/c1-32-27-68(51(71)49-47(37-9-5-10-40(57)48(37)58)55(54(65-49)18-6-17-52(2,3)30-54)31-63-41-24-45(56(59,60)61)62-26-39(41)55)42-14-13-36(23-44(42)74-32)75(72,73)67-21-19-53(20-22-67)25-35(53)12-11-33-7-4-8-34-28-66(29-38(33)34)43-15-16-46(69)64-50(43)70/h4-5,7-10,13-14,23-24,26,32,35,43,47,49,63,65H,6,15-22,25,27-31H2,1-3H3,(H,64,69,70)/t32-,35-,43+,47+,49-,54+,55-/m1/s1.

What are the key properties of CID 175758474?

CID 175758474 has a molecular weight of 1068.63 g/mol, XLogP of 8.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175758474 is sourced from PubChem (CID 175758474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).